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| SMILES: | Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CC1OCCC1)C(=O)[O-] |
| InChI: | InChI=1/C21H20FN3O4/c22-15-4-1-3-13(9-15)20(26)23-11-19-24-17-10-14(21(27)28)6-7-18(17)25(19)12-16-5-2-8-29-16/h1,3-4,6-7,9-10,16H,2,5,8,11-12H2,(H,23,26)(H,27,28)/p-1/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=50.761 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 396.398 g/mol | logS: -4.66429 | SlogP: 2.1807 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.196187 | Sterimol/B1: 3.41401 | Sterimol/B2: 4.17713 | Sterimol/B3: 5.23361 | |||
| Sterimol/B4: 7.12592 | Sterimol/L: 16.8818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.14 | Positive charged surface: 358.524 | Negative charged surface: 260.616 | Volume: 358 | |||
| Hydrophobic surface: 462.755 | Hydrophilic surface: 156.385 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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